From chemistry-request@server.ccl.net Mon Apr 26 05:30:18 1999 Received: from www.ccl.net (www.ccl.net [192.148.249.5]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id FAA30367 for ; Mon, 26 Apr 1999 05:30:18 -0400 Received: from pegasus.physik.unizh.ch.physik.unizh.ch (pegasus.physik.unizh.ch [130.60.164.17]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id FAA04943 Mon, 26 Apr 1999 05:25:53 -0400 (EDT) Received: [(huesser@localhost) by pegasus.physik.unizh.ch.physik.unizh.ch (8.8.8/) id JAA08168 for chemistry@www.ccl.net; Mon, 26 Apr 1999 09:25:49 GMT] From: Peter Huesser Message-Id: <199904260925.JAA08168@pegasus.physik.unizh.ch.physik.unizh.ch> Subject: spin-orbit coupling problem whith gaussian To: chemistry@www.ccl.net Date: Mon, 26 Apr 1999 11:25:45 +0200 (CEST) X-Mailer: ELM [version 2.4ME+ PL37 (25)] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Dear all, I have a problem with g94/98. I want to calculate the spin-orbit coupling for a cluster consisting of one Cu and 6 O atoms. The calculation stops after a few seconds with the error message: (Enter /app/physik/cap/cqcp/gaussian94/g94/l319.exe) No effective charge available for atomic number 29. Error termination via Lnk1e in /app/physik/cap/cqcp/gaussian94/g94/l319.exe. Is there a workaround to this problem ? Thank's in advance for any help. Peter Huesser Email: huesser@physik.unizh.ch